Hi! This usually means you need to chose a larger energy max in the siesta run. Wikipedia has a page on what the f-sum is all about.
Marty On May 22, 2012 10:26 PM, "acharya k.l.n." <[email protected]> wrote: > Thank you Once again Mr.Marty.. I have changed the parameter NEMX from > 10000 to 100000.... but then i ended up with the error... > > * Fsum rule is not fulfilled by more than a 20% > The dielectric function will be extended > to higher energies by enforcing the Fsum rule > This will increase the quality of the quantities > calculated via the Kramers-Kroning relation* > > What is the parameter that has to be changed exactly in the source > code.... please help me.... > > On 23 May 2012 07:47, Marty Blaber <[email protected]> wrote: > >> Hi, >> >> inside input.f90 there is a parameter that defines the maximum number of >> frequencies. You just need to increase the number and recompile the code. >> >> Cheers, >> Marty >> On May 22, 2012 8:56 PM, "acharya k.l.n." <[email protected]> wrote: >> >>> Thank you Mr. Marty Blaber. finally i could generate .EPSIMG file. >>> however when i am computing the optical properties by using the command >>> *./input <CdO.EPSIMG* i'm getting the following error. *STOP Too many >>> frequency points*. I have taken all bands. I am also attaching my input >>> file.Could you please help me with this. >>> >>> Thank you >>> >>> >>> >>> On 23 May 2012 06:38, Marty Blaber <[email protected]> wrote: >>> >>>> Hi! >>>> >>>> It is considered good netiquette to read the manual before posting to >>>> the mailing list. The manual says: >>>> >>>> Optical.NumberOfBands (integer): This option controls the number of >>>> bands that are in- >>>> cluded in the optical property calculation. >>>> >>>> The error says it can't find a number after the tag in the input >>>> file. The manual has instructions on what values the input variables take. >>>> If you wish to include all the bands in the optical calculation, remove >>>> this line, then all states will be included. >>>> If you only want some bands included, then type a number: >>>> >>>> Optical.NumberOfBands 200 >>>> >>>> Good luck :) >>>> Marty >>>> >>>> >>>> On 22 May 2012 19:52, acharya k.l.n. <[email protected]> wrote: >>>> >>>>> Dear SIESTA users, >>>>> >>>>> I have calculated optical calculations of CdO but i am getting the >>>>> following error. can any one please specify what this means* FDF_INTEGER: >>>>> No value for Optical.NumberOfBands* . >>>>> >>>>> I have attached my input file. >>>>> >>>>> Thankyou. >>>>> >>>>> -- >>>>> With Regards, >>>>> >>>>> K L N Acharya, >>>>> M.Tech., Nanoelectronics, >>>>> SASTRA UNIVERSITY, >>>>> Thanjavur. >>>>> >>>>> >>>>> >>>> >>> >>> >>> -- >>> With Regards, >>> >>> K L N Acharya, >>> M.Tech., Nanoelectronics, >>> SASTRA UNIVERSITY, >>> Thanjavur. >>> >>> >>> > > > -- > With Regards, > > K L N Acharya, > M.Tech., Nanoelectronics, > SASTRA UNIVERSITY, > Thanjavur. > > >
